4-iodo-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenol

C12H11IN2O3 — CID 136886042

IUPAC4-iodo-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenol
SMILESOc1ccc(I)cc1-c1nc(C2CCOC2)no1
InChIInChI=1S/C12H11IN2O3/c13-8-1-2-10(16)9(5-8)12-14-11(15-18-12)7-3-4-17-6-7/h1-2,5,7,16H,3-4,6H2
InChIKeyPKKZDWQMTVTICT-UHFFFAOYSA-N
MW358.14 g/mol
LogP2.55
Rot. Bonds2

About 4-iodo-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenol

4-iodo-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 136886042) has the molecular formula C12H11IN2O3 and a molecular weight of 358.14 g/mol. Its IUPAC name is 4-iodo-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name4-iodo-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID136886042
Molecular FormulaC12H11IN2O3
Molecular Weight358.14 g/mol
Exact Mass357.98
IUPAC Name4-iodo-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenol
SMILESOc1ccc(I)cc1-c1nc(C2CCOC2)no1
InChIInChI=1S/C12H11IN2O3/c13-8-1-2-10(16)9(5-8)12-14-11(15-18-12)7-3-4-17-6-7/h1-2,5,7,16H,3-4,6H2
InChIKeyPKKZDWQMTVTICT-UHFFFAOYSA-N
XLogP2.55
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.14
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenol
CID 136678833
3-(oxolan-3-yl)-5-(2,4,5-trimethylphenyl)-1,2,4-oxadiazole
CID 72939607
2-methoxy-6-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenol
CID 136678825
5-(5-fluoro-2-methylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 72916243
2-methoxy-5-[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenol
CID 97160932
4-iodo-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenol
CID 136885967
3,6-dimethyl-4-[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]-[1,2]oxazolo[5,4-b]pyridine
CID 97445273
1-[2-[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenyl]ethanone
CID 97434052
5-(2,4-dimethoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 72863065
5-(2,6-dichlorophenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 72866103
3-[(3R)-oxolan-3-yl]-5-(3-phenyl-1H-pyrazol-5-yl)-1,2,4-oxadiazole
CID 97082937
5-(furan-3-yl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97018511

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 4-iodo-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenol (CID 136886042) is 4-iodo-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 4-iodo-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 4-iodo-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenol is Oc1ccc(I)cc1-c1nc(C2CCOC2)no1.
What is the InChIKey of 4-iodo-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is PKKZDWQMTVTICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2O3/c13-8-1-2-10(16)9(5-8)12-14-11(15-18-12)7-3-4-17-6-7/h1-2,5,7,16H,3-4,6H2.
What are the key properties of 4-iodo-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenol?
4-iodo-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 358.14 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 136886042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).